Structural and dynamical heterogeneity in molten Si-rich oxides

TitleStructural and dynamical heterogeneity in molten Si-rich oxides
Publication TypeJournal Article
Year of Publication2010
AuthorsWu SQ, Wang CZ, Zhu ZZ, Ho KM
Journal TitleApplied Physics Letters
Date Published01/25
ISBN Number0003-6951
Accession NumberISI:000274179900081
Keywordsab initio calculations, aggregates (materials), augmented-wave method, basis-set, liquid structure, molecular dynamics method, molecular-dynamics, n, PHASE-SEPARATION, segregation, silicon compounds, silicon-oxide, total-energy calculations, vitreous sio2

Ab initio molecular dynamics simulations are performed to study the structural and dynamical properties of molten Si oxides. Segregation of SiOy (y < 2) and pure Si network are clearly observed in the Si-rich oxide liquids. The size of Si-aggregate regions increases with increasing Si composition. The dynamical properties of the Si atoms with different local environments are different due to the "oxygen slowing-down" effect. This structural and dynamical heterogeneity is consistent with previous experimental studies, and provides useful insight into the role of the Si oxide shell in the oxide-assisted growth of Si nanowires.

URL<Go to ISI>://000274179900081
DOIDoi 10.1063/1.3298555